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Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening Samples

[Image: see text] We investigated how many cases of the same chemical sold as different products (at possibly different prices) occurred in a prototypical large aggregated database and simultaneously tested the tautomerism definitions in the chemoinformatics toolkit CACTVS. We applied the standard C...

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Detalhes bibliográficos
Publicado no:J Chem Inf Model
Main Authors: Guasch, Laura, Yapamudiyansel, Waruna, Peach, Megan L., Kelley, James A., Barchi, Joseph J., Nicklaus, Marc C.
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2016
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5129033/
https://ncbi.nlm.nih.gov/pubmed/27669079
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.6b00338
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